1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H23F3N4O4 — CID 5482131

IUPAC1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccc(F)cc4)CC3)c(F)c21
InChIInChI=1S/C24H23F3N4O4/c1-2-30-12-17(24(33)34)23(32)16-11-18(26)22(20(27)21(16)30)31-9-7-29(8-10-31)13-19(28-35)14-3-5-15(25)6-4-14/h3-6,11-12,35H,2,7-10,13H2,1H3,(H,33,34)/b28-19-
InChIKeyHHWPYSHRMQFQFC-USHMODERSA-N
MW488.47 g/mol
LogP3.14
Rot. Bonds6

About 1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 5482131) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID5482131
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccc(F)cc4)CC3)c(F)c21
InChIInChI=1S/C24H23F3N4O4/c1-2-30-12-17(24(33)34)23(32)16-11-18(26)22(20(27)21(16)30)31-9-7-29(8-10-31)13-19(28-35)14-3-5-15(25)6-4-14/h3-6,11-12,35H,2,7-10,13H2,1H3,(H,33,34)/b28-19-
InChIKeyHHWPYSHRMQFQFC-USHMODERSA-N
XLogP3.14
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6,8-difluoro-7-[4-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 5482130
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
(2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 16744820
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14328924
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
CID 56696331
6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 18337313
7-[3-[(1S)-1-aminopropyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10429791

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 5482131) is 1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccc(F)cc4)CC3)c(F)c21.
What is the InChIKey of 1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HHWPYSHRMQFQFC-USHMODERSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-2-30-12-17(24(33)34)23(32)16-11-18(26)22(20(27)21(16)30)31-9-7-29(8-10-31)13-19(28-35)14-3-5-15(25)6-4-14/h3-6,11-12,35H,2,7-10,13H2,1H3,(H,33,34)/b28-19-.
What are the key properties of 1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 488.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5482131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).